7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile

C26H27FN4O2 — CID 58385231

About 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile

7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile (PubChem CID 58385231) has the molecular formula C26H27FN4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile
• PubChem CID: 58385231
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.25
• IUPAC Name: 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile
• SMILES: [2H]/C(C(=O)Cc1cc2c(Nc3ccc(F)c(C)c3)c(C#N)cnc2cc1OC([2H])([2H])C)=C(/[2H])C([2H])([2H])N(C)C
• InChI: InChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i5D2,6D,7D,10D2
• InChIKey: JAZRKVDDBCWOAY-ZYMOMKOGSA-N
• XLogP: 4.93
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

The IUPAC name of 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile (CID 58385231) is 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

The canonical SMILES for 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile is [2H]/C(C(=O)Cc1cc2c(Nc3ccc(F)c(C)c3)c(C#N)cnc2cc1OC([2H])([2H])C)=C(/[2H])C([2H])([2H])N(C)C.

What is the InChIKey of 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

The InChIKey is JAZRKVDDBCWOAY-ZYMOMKOGSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i5D2,6D,7D,10D2.

What are the key properties of 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile?

7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 58385231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).